2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C23H23N3O4S — CID 1050739

IUPAC2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1cccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)c1OC
InChIInChI=1S/C23H23N3O4S/c1-14-7-4-5-9-18(14)25-21(28)13-31-23-17(12-24)16(11-20(27)26-23)15-8-6-10-19(29-2)22(15)30-3/h4-10,16H,11,13H2,1-3H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyHHWYPJRMXYKIGZ-MRXNPFEDSA-N
MW437.52 g/mol
LogP3.72
Rot. Bonds7

About 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 1050739) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID1050739
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1cccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)c1OC
InChIInChI=1S/C23H23N3O4S/c1-14-7-4-5-9-18(14)25-21(28)13-31-23-17(12-24)16(11-20(27)26-23)15-8-6-10-19(29-2)22(15)30-3/h4-10,16H,11,13H2,1-3H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyHHWYPJRMXYKIGZ-MRXNPFEDSA-N
XLogP3.72
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4S)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2437031
2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 41316154
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498091
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1315413
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2138794
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 22331792
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3794607
2-[[5-cyano-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142253

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 1050739) is 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1cccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)c1OC.
What is the InChIKey of 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is HHWYPJRMXYKIGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-7-4-5-9-18(14)25-21(28)13-31-23-17(12-24)16(11-20(27)26-23)15-8-6-10-19(29-2)22(15)30-3/h4-10,16H,11,13H2,1-3H3,(H,25,28)(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 437.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).